(4R)-2-(2-fluoroethyl)-3-[(E)-3-methylbut-1-enyl]-2-azabicyclo[2.2.1]heptane

C13H22FN — CID 171590780

IUPAC(4R)-2-(2-fluoroethyl)-3-[(E)-3-methylbut-1-enyl]-2-azabicyclo[2.2.1]heptane
SMILESCC(C)/C=C/C1[C@@H]2CCC(C2)N1CCF
InChIInChI=1S/C13H22FN/c1-10(2)3-6-13-11-4-5-12(9-11)15(13)8-7-14/h3,6,10-13H,4-5,7-9H2,1-2H3/b6-3+/t11-,12?,13?/m1/s1
InChIKeyICOMKDWQVOSWLP-HDOIIBTLSA-N
MW211.32 g/mol
LogP3.02
Rot. Bonds4

About (4R)-2-(2-fluoroethyl)-3-[(E)-3-methylbut-1-enyl]-2-azabicyclo[2.2.1]heptane

(4R)-2-(2-fluoroethyl)-3-[(E)-3-methylbut-1-enyl]-2-azabicyclo[2.2.1]heptane (PubChem CID 171590780) has the molecular formula C13H22FN and a molecular weight of 211.32 g/mol. Its IUPAC name is (4R)-2-(2-fluoroethyl)-3-[(E)-3-methylbut-1-enyl]-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(4R)-2-(2-fluoroethyl)-3-[(E)-3-methylbut-1-enyl]-2-azabicyclo[2.2.1]heptane
PubChem CID171590780
Molecular FormulaC13H22FN
Molecular Weight211.32 g/mol
Exact Mass211.17
IUPAC Name(4R)-2-(2-fluoroethyl)-3-[(E)-3-methylbut-1-enyl]-2-azabicyclo[2.2.1]heptane
SMILESCC(C)/C=C/C1[C@@H]2CCC(C2)N1CCF
InChIInChI=1S/C13H22FN/c1-10(2)3-6-13-11-4-5-12(9-11)15(13)8-7-14/h3,6,10-13H,4-5,7-9H2,1-2H3/b6-3+/t11-,12?,13?/m1/s1
InChIKeyICOMKDWQVOSWLP-HDOIIBTLSA-N
XLogP3.02
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.32
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-(2-fluoroethyl)-3-[(E)-3-methylbut-1-enyl]-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (4R)-2-(2-fluoroethyl)-3-[(E)-3-methylbut-1-enyl]-2-azabicyclo[2.2.1]heptane (CID 171590780) is (4R)-2-(2-fluoroethyl)-3-[(E)-3-methylbut-1-enyl]-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (4R)-2-(2-fluoroethyl)-3-[(E)-3-methylbut-1-enyl]-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (4R)-2-(2-fluoroethyl)-3-[(E)-3-methylbut-1-enyl]-2-azabicyclo[2.2.1]heptane is CC(C)/C=C/C1[C@@H]2CCC(C2)N1CCF.
What is the InChIKey of (4R)-2-(2-fluoroethyl)-3-[(E)-3-methylbut-1-enyl]-2-azabicyclo[2.2.1]heptane?
The InChIKey is ICOMKDWQVOSWLP-HDOIIBTLSA-N. The full InChI is InChI=1S/C13H22FN/c1-10(2)3-6-13-11-4-5-12(9-11)15(13)8-7-14/h3,6,10-13H,4-5,7-9H2,1-2H3/b6-3+/t11-,12?,13?/m1/s1.
What are the key properties of (4R)-2-(2-fluoroethyl)-3-[(E)-3-methylbut-1-enyl]-2-azabicyclo[2.2.1]heptane?
(4R)-2-(2-fluoroethyl)-3-[(E)-3-methylbut-1-enyl]-2-azabicyclo[2.2.1]heptane has a molecular weight of 211.32 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(2-fluoroethyl)-3-[(E)-3-methylbut-1-enyl]-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 171590780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).